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	hartrees
Energy at 0K	-305.181153
Energy at 298.15K	-305.187356
Nuclear repulsion energy	222.981265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3143	3016	0.00
2	A_g	3040	2917	0.00
3	A_g	1727	1657	0.00
4	A_g	1528	1467	0.00
5	A_g	1466	1407	0.00
6	A_g	1336	1281	0.00
7	A_g	1057	1015	0.00
8	A_g	705	676	0.00
9	A_g	547	524	0.00
10	A_g	373	358	0.00
11	A_u	3109	2983	13.46
12	A_u	1524	1462	21.64
13	A_u	1032	990	3.61
14	A_u	362	348	6.02
15	A_u	125	120	0.01
16	A_u	64	61	10.48
17	B_g	3109	2983	0.00
18	B_g	1525	1464	0.00
19	B_g	1106	1061	0.00
20	B_g	623	598	0.00
21	B_g	125	120	0.00
22	B_u	3143	3016	16.72
23	B_u	3040	2917	3.97
24	B_u	1715	1645	70.53
25	B_u	1529	1467	28.58
26	B_u	1466	1406	49.48
27	B_u	1179	1132	73.79
28	B_u	959	920	14.14
29	B_u	555	533	39.00
30	B_u	245	236	16.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.065	0.765	0.000
C2	0.065	-0.765	0.000
C3	1.209	1.590	0.000
C4	-1.209	-1.590	0.000
O5	-1.209	1.272	0.000
O6	1.209	-1.272	0.000
H7	0.943	2.655	0.000
H8	-0.943	-2.655	0.000
H9	1.819	1.356	0.887
H10	1.819	1.356	-0.887
H11	-1.819	-1.356	0.887
H12	-1.819	-1.356	-0.887

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5360	1.5172	2.6179	1.2508	2.4024	2.1421	3.5315	2.1647	2.1647	2.8920	2.8920
C2	1.5360		2.6179	1.5172	2.4024	1.2508	3.5315	2.1421	2.8920	2.8920	2.1647	2.1647
C3	1.5172	2.6179		3.9939	2.4382	2.8613	1.0984	4.7592	1.1016	1.1016	4.3165	4.3165
C4	2.6179	1.5172	3.9939		2.8613	2.4382	4.7592	1.0984	4.3165	4.3165	1.1016	1.1016
O5	1.2508	2.4024	2.4382	2.8613		3.5090	2.5582	3.9360	3.1563	3.1563	2.8398	2.8398
O6	2.4024	1.2508	2.8613	2.4382	3.5090		3.9360	2.5582	2.8398	2.8398	3.1563	3.1563
H7	2.1421	3.5315	1.0984	4.7592	2.5582	3.9360		5.6357	1.8006	1.8006	4.9506	4.9506
H8	3.5315	2.1421	4.7592	1.0984	3.9360	2.5582	5.6357		4.9506	4.9506	1.8006	1.8006
H9	2.1647	2.8920	1.1016	4.3165	3.1563	2.8398	1.8006	4.9506		1.7732	4.5383	4.8724
H10	2.1647	2.8920	1.1016	4.3165	3.1563	2.8398	1.8006	4.9506	1.7732		4.8724	4.5383
H11	2.8920	2.1647	4.3165	1.1016	2.8398	3.1563	4.9506	1.8006	4.5383	4.8724		1.7732
H12	2.8920	2.1647	4.3165	1.1016	2.8398	3.1563	4.9506	1.8006	4.8724	4.5383	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.057	C1	C2	O6	118.740
C1	C3	H7	108.917	C1	C3	H9	110.500
C1	C3	H10	110.500	C2	C1	C3	118.057
C2	C1	O5	118.740	C2	C4	H8	108.917
C2	C4	H11	110.500	C2	C4	H12	110.500
C3	C1	O5	123.203	C4	C2	O6	123.203
H7	C3	H9	109.860	H7	C3	H10	109.860
H8	C4	H11	109.860	H8	C4	H12	109.860
H9	C3	H10	107.190	H11	C4	H12	107.190

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)

using model chemistry: CCD/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H6O2 (2,3-Butanedione)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)